| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA190041
Max Phase: Preclinical
Molecular Formula: C28H39Cl2N5O7
Molecular Weight: 593.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]
Standard InChI: InChI=1S/C28H38ClN5O7.ClH/c1-36-16-17-37-18-19-38-20-21-40-28(35)41-23-34-13-10-25(11-14-34)33-27(32-22-30)31-12-4-2-3-5-15-39-26-8-6-24(29)7-9-26;/h6-11,13-14H,2-5,12,15-21,23H2,1H3,(H,31,32);1H
Standard InChI Key: ILEZHACRXZZBKT-UHFFFAOYSA-N
Associated Targets(Human)
NSCLC 640 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 593.10 | Molecular Weight (Monoisotopic): 592.2533 | AlogP: 3.90 | #Rotatable Bonds: 20 |
| Polar Surface Area: 136.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.27 | CX LogP: 0.32 | CX LogD: 0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.04 | Np Likeness Score: -0.62 |
References
| 1. Binderup E, Björkling F, Hjarnaa PV, Latini S, Baltzer B, Carlsen M, Binderup L.. (2005) EB1627: a soluble prodrug of the potent anticancer cyanoguanidine CHS828., 15 (10): [PMID:15863303] [10.1016/j.bmcl.2005.03.064] |
Source
Source(1):